[(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate

C18H27F3O3S — CID 134956447

IUPAC[(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC=CCC1=C(OS(=O)(=O)C(F)(F)F)[C@H](C(C)(C)CC(=C)C)CC[C@H]1C
InChIInChI=1S/C18H27F3O3S/c1-7-8-14-13(4)9-10-15(17(5,6)11-12(2)3)16(14)24-25(22,23)18(19,20)21/h7,13,15H,1-2,8-11H2,3-6H3/t13-,15-/m1/s1
InChIKeyGUHQNGAIUVWAPR-UKRRQHHQSA-N
MW380.47 g/mol
LogP5.72
Rot. Bonds7

About [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate

[(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 134956447) has the molecular formula C18H27F3O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate
PubChem CID134956447
Molecular FormulaC18H27F3O3S
Molecular Weight380.47 g/mol
Exact Mass380.16
IUPAC Name[(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate
SMILESC=CCC1=C(OS(=O)(=O)C(F)(F)F)[C@H](C(C)(C)CC(=C)C)CC[C@H]1C
InChIInChI=1S/C18H27F3O3S/c1-7-8-14-13(4)9-10-15(17(5,6)11-12(2)3)16(14)24-25(22,23)18(19,20)21/h7,13,15H,1-2,8-11H2,3-6H3/t13-,15-/m1/s1
InChIKeyGUHQNGAIUVWAPR-UKRRQHHQSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.47
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate (CID 134956447) is [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate is C=CCC1=C(OS(=O)(=O)C(F)(F)F)[C@H](C(C)(C)CC(=C)C)CC[C@H]1C.
What is the InChIKey of [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is GUHQNGAIUVWAPR-UKRRQHHQSA-N. The full InChI is InChI=1S/C18H27F3O3S/c1-7-8-14-13(4)9-10-15(17(5,6)11-12(2)3)16(14)24-25(22,23)18(19,20)21/h7,13,15H,1-2,8-11H2,3-6H3/t13-,15-/m1/s1.
What are the key properties of [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate?
[(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 380.47 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-6-(2,4-dimethylpent-4-en-2-yl)-3-methyl-2-prop-2-enylcyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134956447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).